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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CH2CH2CN (Butanenitrile)
1A' CS
1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6475 |
0.3659 |
0.0000 |
|
-2.6586 |
-0.2741 |
0.0000 |
| C2 |
-1.4668 |
0.4952 |
0.0000 |
|
-1.5425 |
0.1323 |
0.0000 |
| C3 |
0.0000 |
0.6406 |
0.0000 |
|
-0.1523 |
0.6222 |
0.0000 |
| C4 |
0.7276 |
-0.7371 |
0.0000 |
|
0.8820 |
-0.5430 |
0.0000 |
| C5 |
2.2646 |
-0.5459 |
0.0000 |
|
2.3294 |
0.0082 |
0.0000 |
| H6 |
0.3047 |
1.2119 |
0.8860 |
|
0.0079 |
1.2496 |
0.8860 |
| H7 |
0.3047 |
1.2119 |
-0.8860 |
|
0.0079 |
1.2496 |
-0.8860 |
| H8 |
0.4183 |
-1.3033 |
0.8853 |
|
0.7162 |
-1.1665 |
0.8853 |
| H9 |
0.4183 |
-1.3033 |
-0.8853 |
|
0.7162 |
-1.1665 |
-0.8853 |
| H10 |
2.7720 |
-1.5160 |
0.0000 |
|
3.0530 |
-0.8135 |
0.0000 |
| H11 |
2.5812 |
0.0105 |
0.8893 |
|
2.5047 |
0.6238 |
0.8893 |
| H12 |
2.5812 |
0.0105 |
-0.8893 |
|
2.5047 |
0.6238 |
-0.8893 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1878 |
2.6618 |
3.5508 |
4.9960 |
3.1963 |
3.1963 |
3.6013 |
3.6013 |
5.7370 |
5.3157 |
5.3157 |
| C2 |
1.1878 |
|
1.4740 |
2.5167 |
3.8739 |
2.1063 |
2.1063 |
2.7518 |
2.7518 |
4.6918 |
4.1727 |
4.1727 |
| C3 |
2.6618 |
1.4740 |
|
1.5580 |
2.5566 |
1.0973 |
1.0973 |
2.1766 |
2.1766 |
3.5121 |
2.8018 |
2.8018 |
| C4 |
3.5508 |
2.5167 |
1.5580 |
|
1.5489 |
2.1823 |
2.1823 |
1.0954 |
1.0954 |
2.1878 |
2.1876 |
2.1876 |
| C5 |
4.9960 |
3.8739 |
2.5566 |
1.5489 |
| 2.7777 |
2.7777 |
2.1831 |
2.1831 |
1.0948 |
1.0957 |
1.0957 |
| H6 |
3.1963 |
2.1063 |
1.0973 |
2.1823 |
2.7777 |
| 1.7719 |
2.5178 |
3.0784 |
3.7834 |
2.5740 |
3.1268 |
| H7 |
3.1963 |
2.1063 |
1.0973 |
2.1823 |
2.7777 |
1.7719 |
| 3.0784 |
2.5178 |
3.7834 |
3.1268 |
2.5740 |
| H8 |
3.6013 |
2.7518 |
2.1766 |
1.0954 |
2.1831 |
2.5178 |
3.0784 |
| 1.7706 |
2.5236 |
2.5306 |
3.0908 |
| H9 |
3.6013 |
2.7518 |
2.1766 |
1.0954 |
2.1831 |
3.0784 |
2.5178 |
1.7706 |
| 2.5236 |
3.0908 |
2.5306 |
| H10 |
5.7370 |
4.6918 |
3.5121 |
2.1878 |
1.0948 |
3.7834 |
3.7834 |
2.5236 |
2.5236 |
| 1.7769 |
1.7769 |
| H11 |
5.3157 |
4.1727 |
2.8018 |
2.1876 |
1.0957 |
2.5740 |
3.1268 |
2.5306 |
3.0908 |
1.7769 |
| 1.7785 |
| H12 |
5.3157 |
4.1727 |
2.8018 |
2.1876 |
1.0957 |
3.1268 |
2.5740 |
3.0908 |
2.5306 |
1.7769 |
1.7785 |
|
Maximum atom distance is 5.7370Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.406 |
|
C2 |
C3 |
C4 |
112.181 |
|
C3 |
C4 |
C5 |
110.747 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
109.127 |
|
C2 |
C3 |
H7 |
109.127 |
|
C3 |
C4 |
H8 |
108.979 |
|
C3 |
C4 |
H9 |
108.979 |
|
C4 |
C3 |
H6 |
109.310 |
|
C4 |
C3 |
H7 |
109.310 |
|
C4 |
C5 |
H10 |
110.518 |
|
C4 |
C5 |
H11 |
110.452 |
|
C4 |
C5 |
H12 |
110.452 |
|
C5 |
C4 |
H8 |
110.119 |
|
C5 |
C4 |
H9 |
110.119 |
|
H6 |
C3 |
H7 |
107.680 |
|
H8 |
C4 |
H9 |
107.834 |
|
H10 |
C5 |
H11 |
108.422 |
|
H10 |
C5 |
H12 |
108.422 |
|
H11 |
C5 |
H12 |
108.505 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.